2-[3-[(2-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione

C18H13ClN4O2S — CID 66573916

IUPAC2-[3-[(2-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione
SMILESCc1nnc(SCc2ccccc2Cl)n1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H13ClN4O2S/c1-11-20-21-18(26-10-12-6-2-5-9-15(12)19)22(11)23-16(24)13-7-3-4-8-14(13)17(23)25/h2-9H,10H2,1H3
InChIKeyRAGPQQHRFPBWHZ-UHFFFAOYSA-N
MW384.85 g/mol
LogP3.46
Rot. Bonds4

About 2-[3-[(2-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione

2-[3-[(2-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione (PubChem CID 66573916) has the molecular formula C18H13ClN4O2S and a molecular weight of 384.85 g/mol. Its IUPAC name is 2-[3-[(2-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[(2-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione
PubChem CID66573916
Molecular FormulaC18H13ClN4O2S
Molecular Weight384.85 g/mol
Exact Mass384.04
IUPAC Name2-[3-[(2-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione
SMILESCc1nnc(SCc2ccccc2Cl)n1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H13ClN4O2S/c1-11-20-21-18(26-10-12-6-2-5-9-15(12)19)22(11)23-16(24)13-7-3-4-8-14(13)17(23)25/h2-9H,10H2,1H3
InChIKeyRAGPQQHRFPBWHZ-UHFFFAOYSA-N
XLogP3.46
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.85
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[(2-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione (CID 66573916) is 2-[3-[(2-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[(2-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[(2-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione is Cc1nnc(SCc2ccccc2Cl)n1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[3-[(2-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione?
The InChIKey is RAGPQQHRFPBWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O2S/c1-11-20-21-18(26-10-12-6-2-5-9-15(12)19)22(11)23-16(24)13-7-3-4-8-14(13)17(23)25/h2-9H,10H2,1H3.
What are the key properties of 2-[3-[(2-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione?
2-[3-[(2-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione has a molecular weight of 384.85 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]isoindole-1,3-dione is sourced from PubChem (CID 66573916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).